4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid

C16H13ClN6O3 — CID 136864907

IUPAC4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1cc(Cl)nc(-n2[nH]c(C)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)n1
InChIInChI=1S/C16H13ClN6O3/c1-8-7-12(17)19-16(18-8)23-14(24)13(9(2)22-23)21-20-11-5-3-10(4-6-11)15(25)26/h3-7,22H,1-2H3,(H,25,26)/b21-20+
InChIKeyGPUOJUFAYBGNKO-QZQOTICOSA-N
MW372.77 g/mol
LogP3.34
Rot. Bonds4

About 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid

4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 136864907) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID136864907
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Name4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1cc(Cl)nc(-n2[nH]c(C)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)n1
InChIInChI=1S/C16H13ClN6O3/c1-8-7-12(17)19-16(18-8)23-14(24)13(9(2)22-23)21-20-11-5-3-10(4-6-11)15(25)26/h3-7,22H,1-2H3,(H,25,26)/b21-20+
InChIKeyGPUOJUFAYBGNKO-QZQOTICOSA-N
XLogP3.34
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid
CID 11834455
4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid
CID 2885811
4-({[(4,6-Dimethylpyrimidin-2-yl)amino]iminomethyl}amino)benzoic acid
CID 5923257
p-(2-Amino-6-chloro-4-pyrimidinylamino)benzoic acid
CID 42589451
4-Amino-5-chloro-2,6-dimethylpyrimidine-4-aminobenzoic acid (1/1)
CID 139062739
2-Amino-4-chloro-6-methylpyrimidine-benzoic acid
CID 139144561
2-Amino-4-chloro-6-methylpyrimidine-4-nitrobenzoic acid
CID 139144567
4-[[2-(3-Chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194348
4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid chloride
CID 53346929
4-[N'-(4,6-Dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid
CID 5728877
4-[[4-(2-Chloroanilino)-5,6-diethylpyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 140761367
4-[(4,6-Dichloropyrimidin-2-yl)amino]benzoic acid
CID 163616718

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 136864907) is 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid is Cc1cc(Cl)nc(-n2[nH]c(C)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)n1.
What is the InChIKey of 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is GPUOJUFAYBGNKO-QZQOTICOSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c1-8-7-12(17)19-16(18-8)23-14(24)13(9(2)22-23)21-20-11-5-3-10(4-6-11)15(25)26/h3-7,22H,1-2H3,(H,25,26)/b21-20+.
What are the key properties of 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 372.77 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 136864907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).